REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1prb_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIDQWLLKNA KEDAIAELKK AGITSDFYFN AINKAKTVEE VNALKNEILK DATA SEQUENCE AHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 4.367 4.350 0.029 0.000 0.228 1 T C 0.000 174.735 174.700 0.058 0.000 1.109 1 T CA 0.000 62.121 62.100 0.035 0.000 1.349 1 T CB 0.000 68.886 68.868 0.030 0.000 0.612 2 I N 1.465 122.075 120.570 0.067 0.000 5.442 2 I HA -0.323 4.041 4.170 0.083 -0.144 0.157 2 I C -0.276 175.929 176.117 0.147 0.000 1.809 2 I CA 0.713 62.077 61.300 0.106 0.000 1.642 2 I CB -0.905 37.180 38.000 0.142 0.000 3.315 2 I HN 0.088 8.328 8.210 0.051 0.000 0.201 3 D N -0.185 120.279 120.400 0.108 0.000 2.263 3 D HA -0.502 4.209 4.640 0.118 0.000 0.193 3 D C 1.037 177.430 176.300 0.156 0.000 1.013 3 D CA 3.226 57.295 54.000 0.115 0.000 0.892 3 D CB 0.060 40.898 40.800 0.063 0.000 0.909 3 D HN 0.233 8.547 8.370 0.075 0.100 0.449 4 Q N -2.064 117.802 119.800 0.111 0.000 2.404 4 Q HA -0.354 4.027 4.340 0.068 0.000 0.214 4 Q C 2.036 178.113 176.000 0.127 0.000 0.992 4 Q CA 2.128 57.981 55.803 0.083 0.000 0.899 4 Q CB -0.572 28.187 28.738 0.035 0.000 0.921 4 Q HN -0.031 8.268 8.270 0.086 0.022 0.453 5 W N 0.141 121.437 121.300 -0.007 0.000 2.079 5 W HA -0.590 4.065 4.660 -0.007 0.000 0.318 5 W C 1.584 178.098 176.519 -0.009 0.000 1.211 5 W CA 3.920 61.260 57.345 -0.008 0.000 1.052 5 W CB -0.005 29.451 29.460 -0.007 0.000 1.043 5 W HN 0.774 8.904 8.180 0.295 0.227 0.514 6 L N -4.796 116.826 121.223 0.664 0.000 5.282 6 L HA -0.621 4.009 4.340 0.485 0.000 0.457 6 L C 0.673 177.655 176.870 0.186 0.000 0.983 6 L CA 1.796 56.886 54.840 0.416 0.000 0.828 6 L CB -1.304 40.861 42.059 0.177 0.000 1.381 6 L HN 0.013 8.705 8.230 0.771 0.000 0.839 7 L N -6.757 114.366 121.223 -0.167 0.000 4.892 7 L HA -0.327 3.616 4.340 -0.583 0.047 0.403 7 L C -0.284 176.483 176.870 -0.171 0.000 0.913 7 L CA 1.275 55.892 54.840 -0.372 0.000 1.653 7 L CB -0.426 41.435 42.059 -0.331 0.000 1.780 7 L HN 0.485 8.355 8.230 -0.171 0.257 0.597 8 K N -0.213 120.135 120.400 -0.087 0.000 3.322 8 K HA -0.089 4.193 4.320 -0.062 0.000 0.291 8 K C -0.571 175.981 176.600 -0.079 0.000 1.131 8 K CA 0.960 57.210 56.287 -0.062 0.000 1.185 8 K CB -1.990 30.495 32.500 -0.025 0.000 1.338 8 K HN -0.167 7.987 8.250 -0.049 0.067 0.380 9 N N -0.934 117.700 118.700 -0.110 0.000 2.724 9 N HA 0.013 4.705 4.740 -0.080 0.000 0.226 9 N C 0.734 176.189 175.510 -0.092 0.000 1.030 9 N CA 1.368 54.358 53.050 -0.100 0.000 1.038 9 N CB 0.650 39.063 38.487 -0.124 0.000 1.475 9 N HN -0.061 8.131 8.380 -0.139 0.105 0.472 10 A N -0.423 122.336 122.820 -0.102 0.000 2.259 10 A HA 0.035 4.311 4.320 -0.074 0.000 0.208 10 A C 1.579 179.114 177.584 -0.083 0.000 1.201 10 A CA 0.697 52.684 52.037 -0.084 0.000 0.824 10 A CB -0.863 18.088 19.000 -0.081 0.000 0.838 10 A HN 0.317 8.393 8.150 -0.124 0.000 0.485 11 K N 0.070 120.417 120.400 -0.089 0.000 1.969 11 K HA -0.489 3.780 4.320 -0.086 0.000 0.223 11 K C 1.734 178.253 176.600 -0.136 0.000 1.048 11 K CA 4.460 60.689 56.287 -0.098 0.000 0.983 11 K CB -0.206 32.242 32.500 -0.087 0.000 0.738 11 K HN 0.146 8.326 8.250 -0.091 0.015 0.446 12 E N -1.967 118.155 120.200 -0.130 0.000 2.072 12 E HA -0.309 3.907 4.350 -0.223 0.000 0.191 12 E C 2.559 179.084 176.600 -0.125 0.000 0.985 12 E CA 3.181 59.489 56.400 -0.154 0.000 0.801 12 E CB -0.415 29.217 29.700 -0.113 0.000 0.750 12 E HN 0.149 8.446 8.360 -0.105 0.000 0.452 13 D N -0.630 119.717 120.400 -0.089 0.000 2.160 13 D HA -0.369 4.238 4.640 -0.055 0.000 0.189 13 D C 1.927 178.193 176.300 -0.057 0.000 1.003 13 D CA 3.576 57.538 54.000 -0.064 0.000 0.846 13 D CB -0.273 40.494 40.800 -0.056 0.000 0.949 13 D HN -0.333 7.986 8.370 -0.085 0.000 0.446 14 A N -1.479 121.306 122.820 -0.059 0.000 1.840 14 A HA -0.258 4.057 4.320 -0.007 0.000 0.214 14 A C 2.232 179.804 177.584 -0.020 0.000 1.198 14 A CA 2.995 55.018 52.037 -0.024 0.000 0.608 14 A CB -0.060 18.934 19.000 -0.010 0.000 0.839 14 A HN -0.368 7.624 8.150 -0.069 0.116 0.443 15 I N -0.588 119.900 120.570 -0.135 0.000 2.300 15 I HA -0.605 3.509 4.170 -0.094 0.000 0.252 15 I C 1.610 177.606 176.117 -0.202 0.000 1.119 15 I CA 3.713 64.764 61.300 -0.415 0.000 1.384 15 I CB -0.404 36.968 38.000 -1.047 0.000 1.062 15 I HN -0.295 7.820 8.210 -0.158 0.000 0.426 16 A N -2.019 120.721 122.820 -0.134 0.000 2.070 16 A HA -0.261 4.023 4.320 -0.060 0.000 0.220 16 A C 1.156 178.754 177.584 0.023 0.000 1.159 16 A CA 2.803 54.808 52.037 -0.053 0.000 0.656 16 A CB -0.857 18.111 19.000 -0.052 0.000 0.800 16 A HN 0.549 8.475 8.150 -0.144 0.138 0.453 17 E N -3.596 116.631 120.200 0.044 0.000 2.481 17 E HA 0.051 4.433 4.350 0.053 0.000 0.198 17 E C 0.719 177.393 176.600 0.123 0.000 1.027 17 E CA 0.295 56.734 56.400 0.066 0.000 0.900 17 E CB 0.499 30.223 29.700 0.040 0.000 0.993 17 E HN 0.133 8.322 8.360 0.027 0.187 0.482 18 L N -0.351 121.015 121.223 0.237 0.000 2.262 18 L HA 0.026 4.470 4.340 0.174 0.000 0.197 18 L C 1.276 178.332 176.870 0.310 0.000 1.073 18 L CA 1.887 56.924 54.840 0.328 0.000 0.800 18 L CB 0.398 42.874 42.059 0.695 0.000 0.987 18 L HN -0.137 8.010 8.230 0.234 0.223 0.470 19 K N -0.730 119.975 120.400 0.509 0.000 2.173 19 K HA -0.415 4.074 4.320 0.283 0.000 0.207 19 K C 1.918 178.610 176.600 0.153 0.000 1.046 19 K CA 3.292 59.769 56.287 0.318 0.000 0.929 19 K CB -0.079 32.596 32.500 0.293 0.000 0.720 19 K HN -0.452 8.219 8.250 0.703 0.000 0.453 20 K N -4.572 115.904 120.400 0.126 0.000 2.243 20 K HA -0.133 4.227 4.320 0.068 0.000 0.201 20 K C 0.765 177.404 176.600 0.065 0.000 1.051 20 K CA 1.520 57.854 56.287 0.077 0.000 0.970 20 K CB -0.022 32.514 32.500 0.060 0.000 0.755 20 K HN -0.184 8.133 8.250 0.146 0.021 0.465 21 A N -3.031 119.833 122.820 0.072 0.000 2.131 21 A HA -0.134 4.214 4.320 0.046 0.000 0.220 21 A C 0.678 178.291 177.584 0.049 0.000 1.158 21 A CA 1.286 53.355 52.037 0.054 0.000 0.665 21 A CB 0.159 19.190 19.000 0.051 0.000 0.795 21 A HN -0.258 7.829 8.150 0.097 0.122 0.460 22 G N -4.246 104.583 108.800 0.049 0.000 2.259 22 G HA2 -0.358 3.625 3.960 0.038 0.000 0.217 22 G HA3 -0.358 3.628 3.960 0.043 0.000 0.217 22 G C -0.376 174.544 174.900 0.034 0.000 1.001 22 G CA -0.300 44.825 45.100 0.042 0.000 0.627 22 G HN -0.462 7.805 8.290 0.058 0.058 0.501 23 I N 4.143 124.724 120.570 0.019 0.000 2.471 23 I HA -0.051 4.158 4.170 0.065 0.000 0.286 23 I C -0.774 175.242 176.117 -0.169 0.000 1.079 23 I CA 0.706 61.991 61.300 -0.024 0.000 1.398 23 I CB 0.019 37.970 38.000 -0.082 0.000 1.403 23 I HN -0.392 7.752 8.210 0.022 0.080 0.530 24 T N 3.457 117.925 114.554 -0.143 0.000 3.170 24 T HA 0.082 4.269 4.350 -0.271 0.000 0.288 24 T C -0.195 174.389 174.700 -0.193 0.000 0.992 24 T CA -0.894 61.102 62.100 -0.175 0.000 0.909 24 T CB 0.300 69.146 68.868 -0.037 0.000 1.133 24 T HN 0.160 8.360 8.240 -0.067 0.000 0.530 25 S N 2.526 118.089 115.700 -0.228 0.000 2.568 25 S HA -0.014 4.370 4.470 -0.145 0.000 0.282 25 S C 0.367 174.851 174.600 -0.194 0.000 1.338 25 S CA 0.975 59.042 58.200 -0.223 0.000 1.045 25 S CB 1.411 64.381 63.200 -0.384 0.000 0.873 25 S HN -0.544 7.582 8.310 -0.212 0.056 0.516 26 D N 3.010 123.365 120.400 -0.076 0.000 2.354 26 D HA -0.008 4.691 4.640 0.098 0.000 0.209 26 D C 1.366 177.707 176.300 0.069 0.000 1.015 26 D CA 1.965 55.987 54.000 0.037 0.000 0.867 26 D CB -0.018 40.811 40.800 0.049 0.000 0.933 26 D HN 0.508 8.834 8.370 -0.073 0.000 0.520 27 F N -0.515 119.296 119.950 -0.231 0.000 2.699 27 F HA -0.090 4.395 4.527 -0.071 0.000 0.298 27 F C -1.097 174.667 175.800 -0.060 0.000 1.154 27 F CA 1.529 59.405 58.000 -0.206 0.000 1.457 27 F CB -0.282 38.508 39.000 -0.348 0.000 1.106 27 F HN -0.083 8.153 8.300 -0.038 0.042 0.585 28 Y N -3.399 117.119 120.300 0.364 0.000 2.609 28 Y HA -0.020 4.726 4.550 0.327 0.000 0.281 28 Y C 0.610 176.660 175.900 0.249 0.000 1.132 28 Y CA 0.220 58.468 58.100 0.247 0.000 1.264 28 Y CB 0.575 39.041 38.460 0.009 0.000 1.325 28 Y HN -0.881 7.382 8.280 0.104 0.079 0.514 29 F N -4.634 115.438 119.950 0.203 0.000 2.187 29 F HA -0.193 4.386 4.527 0.087 0.000 0.295 29 F C 1.374 177.202 175.800 0.048 0.000 1.091 29 F CA 0.684 58.742 58.000 0.096 0.000 1.308 29 F CB 0.554 39.596 39.000 0.069 0.000 1.030 29 F HN -0.893 7.565 8.300 0.263 0.000 0.487 30 N N -0.252 118.591 118.700 0.238 0.000 2.080 30 N HA -0.218 4.575 4.740 0.088 0.000 0.189 30 N C 1.964 177.496 175.510 0.036 0.000 1.036 30 N CA 2.800 55.907 53.050 0.095 0.000 0.846 30 N CB -0.027 38.488 38.487 0.047 0.000 1.015 30 N HN -0.043 8.364 8.380 0.244 0.119 0.423 31 A N -0.541 122.269 122.820 -0.017 0.000 2.259 31 A HA -0.157 4.109 4.320 -0.089 0.000 0.212 31 A C 1.510 179.098 177.584 0.005 0.000 1.178 31 A CA 2.037 54.025 52.037 -0.081 0.000 0.734 31 A CB -0.973 17.866 19.000 -0.269 0.000 0.774 31 A HN -0.389 7.747 8.150 -0.023 0.000 0.481 32 I N -1.924 118.688 120.570 0.071 0.000 2.193 32 I HA -0.370 3.839 4.170 0.064 0.000 0.240 32 I C 1.410 177.538 176.117 0.019 0.000 1.084 32 I CA 3.435 64.775 61.300 0.067 0.000 1.365 32 I CB -0.216 37.847 38.000 0.106 0.000 1.064 32 I HN -0.746 7.381 8.210 0.111 0.149 0.410 33 N N -3.055 115.652 118.700 0.012 0.000 2.550 33 N HA -0.234 4.499 4.740 -0.013 0.000 0.186 33 N C 0.648 176.169 175.510 0.018 0.000 1.110 33 N CA 1.913 54.964 53.050 0.002 0.000 0.912 33 N CB -0.426 38.061 38.487 -0.001 0.000 0.968 33 N HN -0.469 7.925 8.380 0.023 0.000 0.448 34 K N -1.516 118.893 120.400 0.015 0.000 2.262 34 K HA 0.003 4.344 4.320 0.035 0.000 0.200 34 K C -0.180 176.443 176.600 0.038 0.000 1.049 34 K CA 0.522 56.822 56.287 0.021 0.000 0.979 34 K CB 0.578 33.072 32.500 -0.010 0.000 0.773 34 K HN -0.627 7.441 8.250 0.009 0.188 0.474 35 A N -0.382 122.453 122.820 0.025 0.000 2.474 35 A HA -0.216 4.124 4.320 0.032 0.000 0.286 35 A C 0.273 177.906 177.584 0.083 0.000 1.196 35 A CA 1.301 53.358 52.037 0.033 0.000 0.924 35 A CB 0.130 19.133 19.000 0.005 0.000 1.120 35 A HN -0.715 7.309 8.150 0.014 0.134 0.530 36 K N -1.546 118.916 120.400 0.102 0.000 2.157 36 K HA -0.081 4.475 4.320 0.394 0.000 0.207 36 K C -0.100 176.560 176.600 0.100 0.000 1.030 36 K CA 0.956 57.404 56.287 0.269 0.000 0.965 36 K CB 0.622 33.274 32.500 0.254 0.000 0.877 36 K HN 0.224 8.513 8.250 0.065 0.000 0.460 37 T N -3.934 110.578 114.554 -0.069 0.000 2.762 37 T HA 0.143 3.983 4.350 -0.851 0.000 0.272 37 T C 0.483 175.031 174.700 -0.254 0.000 0.982 37 T CA -1.672 60.209 62.100 -0.365 0.000 1.013 37 T CB 2.706 71.465 68.868 -0.181 0.000 1.309 37 T HN -0.656 7.592 8.240 0.014 0.000 0.572 38 V N 0.964 120.721 119.914 -0.262 0.000 2.407 38 V HA -0.316 3.704 4.120 -0.167 0.000 0.248 38 V C 1.823 177.857 176.094 -0.099 0.000 1.055 38 V CA 2.743 64.942 62.300 -0.168 0.000 1.049 38 V CB -0.364 31.367 31.823 -0.155 0.000 0.662 38 V HN 0.290 8.287 8.190 -0.322 0.000 0.455 39 E N -1.282 118.870 120.200 -0.080 0.000 2.204 39 E HA -0.332 3.995 4.350 -0.039 0.000 0.195 39 E C 2.757 179.340 176.600 -0.029 0.000 0.990 39 E CA 3.120 59.495 56.400 -0.042 0.000 0.821 39 E CB -0.553 29.133 29.700 -0.024 0.000 0.750 39 E HN -0.333 7.959 8.360 -0.094 0.011 0.477 40 E N -1.249 118.932 120.200 -0.031 0.000 2.170 40 E HA -0.124 4.228 4.350 0.002 0.000 0.191 40 E C 2.353 178.944 176.600 -0.015 0.000 0.981 40 E CA 2.085 58.480 56.400 -0.009 0.000 0.830 40 E CB -0.324 29.382 29.700 0.010 0.000 0.775 40 E HN -0.541 7.639 8.360 -0.052 0.149 0.470 41 V N 1.581 121.473 119.914 -0.037 0.000 2.255 41 V HA -0.435 3.680 4.120 -0.008 0.000 0.243 41 V C 1.803 177.887 176.094 -0.017 0.000 1.038 41 V CA 4.265 66.549 62.300 -0.027 0.000 1.008 41 V CB -0.253 31.536 31.823 -0.056 0.000 0.645 41 V HN 0.003 8.062 8.190 -0.063 0.094 0.449 42 N N -1.359 117.324 118.700 -0.030 0.000 2.223 42 N HA -0.359 4.372 4.740 -0.015 0.000 0.185 42 N C 1.847 177.346 175.510 -0.019 0.000 1.016 42 N CA 3.137 56.173 53.050 -0.022 0.000 0.863 42 N CB -0.346 38.123 38.487 -0.030 0.000 0.983 42 N HN 0.114 8.467 8.380 -0.045 0.000 0.429 43 A N 0.237 123.047 122.820 -0.018 0.000 1.898 43 A HA -0.194 4.115 4.320 -0.018 0.000 0.216 43 A C 1.991 179.563 177.584 -0.019 0.000 1.181 43 A CA 2.707 54.735 52.037 -0.015 0.000 0.620 43 A CB -0.639 18.357 19.000 -0.006 0.000 0.819 43 A HN -0.494 7.623 8.150 -0.020 0.022 0.442 44 L N -1.277 119.941 121.223 -0.008 0.000 2.012 44 L HA -0.422 3.919 4.340 0.001 0.000 0.210 44 L C 2.446 179.273 176.870 -0.071 0.000 1.073 44 L CA 2.792 57.628 54.840 -0.006 0.000 0.748 44 L CB -0.166 41.916 42.059 0.038 0.000 0.891 44 L HN -0.293 7.852 8.230 -0.002 0.084 0.431 45 K N -1.459 118.916 120.400 -0.042 0.000 2.152 45 K HA -0.342 3.910 4.320 -0.112 0.000 0.206 45 K C 2.005 178.533 176.600 -0.121 0.000 1.048 45 K CA 3.094 59.338 56.287 -0.071 0.000 0.933 45 K CB -0.524 31.980 32.500 0.007 0.000 0.721 45 K HN -0.542 7.703 8.250 -0.007 0.000 0.447 46 N N -4.452 114.199 118.700 -0.082 0.000 2.457 46 N HA -0.158 4.541 4.740 -0.068 0.000 0.180 46 N C 1.147 176.599 175.510 -0.097 0.000 1.050 46 N CA 2.083 55.090 53.050 -0.073 0.000 0.906 46 N CB -0.456 38.006 38.487 -0.040 0.000 0.968 46 N HN -0.635 7.588 8.380 -0.057 0.123 0.445 47 E N -0.113 120.011 120.200 -0.126 0.000 2.170 47 E HA -0.122 4.185 4.350 -0.072 0.000 0.191 47 E C 1.650 178.103 176.600 -0.245 0.000 0.981 47 E CA 1.937 58.263 56.400 -0.124 0.000 0.830 47 E CB 0.404 30.063 29.700 -0.068 0.000 0.775 47 E HN -0.546 7.566 8.360 -0.123 0.174 0.470 48 I N 0.301 120.571 120.570 -0.500 0.000 2.264 48 I HA -0.452 3.018 4.170 -1.166 0.000 0.248 48 I C 1.308 177.271 176.117 -0.257 0.000 1.111 48 I CA 4.546 65.323 61.300 -0.872 0.000 1.382 48 I CB -0.313 36.941 38.000 -1.244 0.000 1.060 48 I HN -0.388 7.545 8.210 -0.461 0.000 0.418 49 L N -2.693 118.448 121.223 -0.137 0.000 2.261 49 L HA -0.246 4.158 4.340 0.107 0.000 0.216 49 L C 0.919 177.823 176.870 0.057 0.000 1.114 49 L CA 2.825 57.679 54.840 0.023 0.000 0.777 49 L CB -0.034 42.018 42.059 -0.013 0.000 0.910 49 L HN -0.194 7.909 8.230 -0.189 0.013 0.440 50 K N -3.981 116.429 120.400 0.015 0.000 2.474 50 K HA 0.034 4.371 4.320 0.028 0.000 0.204 50 K C 0.334 176.953 176.600 0.032 0.000 1.220 50 K CA 0.206 56.505 56.287 0.021 0.000 0.966 50 K CB 2.022 34.523 32.500 0.002 0.000 1.049 50 K HN -0.133 7.920 8.250 -0.040 0.174 0.554 51 A N -0.144 122.685 122.820 0.016 0.000 2.411 51 A HA 0.001 4.346 4.320 0.043 0.000 0.251 51 A C -1.860 175.828 177.584 0.174 0.000 1.317 51 A CA 0.579 52.642 52.037 0.044 0.000 0.904 51 A CB -0.364 18.644 19.000 0.013 0.000 0.993 51 A HN 0.825 8.731 8.150 -0.045 0.217 0.504 52 H N -7.178 111.894 119.070 0.003 0.000 2.111 52 H HA -0.017 4.539 4.556 -0.000 0.000 0.140 52 H C -1.524 173.812 175.328 0.013 0.000 0.997 52 H CA -0.167 55.912 56.048 0.052 0.000 0.591 52 H CB 0.974 30.917 29.762 0.303 0.000 0.517 52 H HN -0.392 7.900 8.280 0.195 0.104 0.374 53 A N 0.000 122.810 122.820 -0.017 0.000 0.000 53 A HA 0.000 4.065 4.320 -0.425 0.000 0.000 53 A CA 0.000 51.915 52.037 -0.204 0.000 0.000 53 A CB 0.000 19.000 19.000 0.000 0.000 0.000 53 A HN 0.000 8.341 8.150 0.318 0.000 0.000